N-methyl-5-[1-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 604159
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H27N5O2S/c1-21-20(27)18-7-6-17(28-18)16-4-2-10-24(16)19(26)8-5-14-12-15-13-22-9-3-11-25(15)23-14/h6-7,12,16,22H,2-5,8-11,13H2,1H3,(H,21,27)
• InChIKey: GQOPCOAXGUBNDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[1-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-[1-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-methyl-5-{1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.843267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2216282
• LogD (pH = 7.4): -0.600202
• Log P: 0.67420787
• 摩尔折射率: 120.5566 cm^3
• 极化性: 41.56096 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.37
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5