N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 615084
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n12nc(cc1CNCCC2)CNC(=O)C1CN(c2ncccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H26N6O/c26-19(15-5-3-9-24(14-15)18-6-1-2-8-21-18)22-12-16-11-17-13-20-7-4-10-25(17)23-16/h1-2,6,8,11,15,20H,3-5,7,9-10,12-14H2,(H,22,26)
• InChIKey: YSEHISYNKUELFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.024859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0608745
• LogD (pH = 7.4): -0.59634227
• Log P: 0.70441616
• 摩尔折射率: 112.6057 cm^3
• 极化性: 38.423843 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.56
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4