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

• ChemBase编号: 391770
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(NCc1csc2c1CCCC2)CCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C19H26N4OS/c24-19(21-11-14-13-25-18-5-2-1-4-17(14)18)7-6-15-10-16-12-20-8-3-9-23(16)22-15/h10,13,20H,1-9,11-12H2,(H,21,24)
• InChIKey: YJFAXOKHGHOBBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
• 别名: N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-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: 15.543906
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6653704
• LogD (pH = 7.4): 0.9560556
• Log P: 2.2304657
• 摩尔折射率: 112.3257 cm^3
• 极化性: 38.510765 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.27
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5