5-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 650554
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c12c(sc(c1)C(=O)N)CCN(C2)Cc1nn2c(c1)CNCCC2
• Canonical SMILES: NC(=O)c1sc2c(c1)CN(CC2)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H21N5OS/c17-16(22)15-6-11-9-20(5-2-14(11)23-15)10-12-7-13-8-18-3-1-4-21(13)19-12/h6-7,18H,1-5,8-10H2,(H2,17,22)
• InChIKey: GXGBHMAWJXAHRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.86816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7854826
• LogD (pH = 7.4): -0.81302285
• Log P: 0.451082
• 摩尔折射率: 102.7888 cm^3
• 极化性: 34.41357 Å^3
• 极化表面积: 76.18 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: 4
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.31
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 3