N-[3-(piperidin-1-ylmethyl)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 483951
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1cc(CN2CCCCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)CN1CCCCC1)CCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C22H31N5O/c28-22(9-8-20-15-21-16-23-10-5-13-27(21)25-20)24-19-7-4-6-18(14-19)17-26-11-2-1-3-12-26/h4,6-7,14-15,23H,1-3,5,8-13,16-17H2,(H,24,28)
• InChIKey: LDTUTWFWUKRRAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(piperidin-1-ylmethyl)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[3-(piperidin-1-ylmethyl)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[3-(1-piperidinylmethyl)phenyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.094869
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9974136
• LogD (pH = 7.4): -0.68245184
• Log P: 1.9501883
• 摩尔折射率: 125.4301 cm^3
• 极化性: 43.377026 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.08
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6