(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)(pyridin-2-yl)methanol

• ChemBase ID: 407967
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n1n2c(cc1CN1CCC(C(c3ncccc3)O)CC1)CNCCC2
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H27N5O/c25-19(18-4-1-2-8-21-18)15-5-10-23(11-6-15)14-16-12-17-13-20-7-3-9-24(17)22-16/h1-2,4,8,12,15,19-20,25H,3,5-7,9-11,13-14H2
• InChIKey: UIJOFGWZJLEFOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)(pyridin-2-yl)methanol
• IUPAC Traditional name: (1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)(pyridin-2-yl)methanol
• Synonyms: 2-pyridinyl[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.552058
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0099063
• LogD (pH = 7.4): -1.0214989
• Log P: 0.3696485
• Molar Refractivity: 109.2249 cm^3
• Polarizability: 38.212635 Å^3
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.76
• LOG S: 0.47
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 4