N-[3-(1H-indazol-1-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 507549
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C19H25N7O/c20-15-6-8-16(9-7-15)26-13-17(23-24-26)19(27)21-10-3-11-25-18-5-2-1-4-14(18)12-22-25/h1-2,4-5,12-13,15-16H,3,6-11,20H2,(H,21,27)/t15-,16+
• InChIKey: JTGKFUDZTQQRHC-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indazol-1-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(indazol-1-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[3-(1H-indazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.747239
• LogD (pH = 5.5): -1.9333942
• LogD (pH = 7.4): -1.6451814
• Log P: 0.9238612
• Molar Refractivity: 125.4482 cm^3
• Polarizability: 40.296993 Å^3
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 2

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.8
• LOG S: -2.56
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5