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

• ChemBase编号: 606327
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1n2c(cc1CN1CCC(C(=O)NCc3ncccc3)CC1)CNCCC2
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nn2c(c1)CNCCC2)NCc1ccccn1
• InChI: InChI=1S/C20H28N6O/c27-20(23-13-17-4-1-2-8-22-17)16-5-10-25(11-6-16)15-18-12-19-14-21-7-3-9-26(19)24-18/h1-2,4,8,12,16,21H,3,5-7,9-11,13-15H2,(H,23,27)
• InChIKey: XCQIDEFBYCRKJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.904811
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.693936
• LogD (pH = 7.4): -1.5858355
• Log P: -0.13112405
• 摩尔折射率: 116.0381 cm^3
• 极化性: 40.64561 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.25
• LOG S: -0.83
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5