N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 684295
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(c2c(sc1)CCCC2)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C17H22N4OS/c22-17(15-11-23-16-5-2-1-4-14(15)16)19-9-12-8-13-10-18-6-3-7-21(13)20-12/h8,11,18H,1-7,9-10H2,(H,19,22)
• InChIKey: LVKAYRZCCQMOPN-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}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.096822
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8722735
• LogD (pH = 7.4): 0.75622594
• Log P: 2.0132875
• 摩尔折射率: 103.5749 cm^3
• 极化性: 34.635746 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.21
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3