N-(1-benzylpyrrolidin-3-yl)-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase ID: 687771
• Molecular Formular: C20H29N7O2
• Molecular Mass: 399.48996
• Monoisotopic Mass: 399.2382732
• SMILES: c1(n(nnn1)CCC(=O)NC1CN(Cc2ccccc2)CC1)CN1CCOCC1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H29N7O2/c28-20(21-18-6-8-26(15-18)14-17-4-2-1-3-5-17)7-9-27-19(22-23-24-27)16-25-10-12-29-13-11-25/h1-5,18H,6-16H2,(H,21,28)
• InChIKey: NTXOHKXJYUHHBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.393876
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.7815027
• LogD (pH = 7.4): -0.9579238
• Log P: -0.028176526
• Molar Refractivity: 123.18 cm^3
• Polarizability: 42.437378 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.79
• LOG S: -0.9
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 8