N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase编号: 699444
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1[nH]c2c(c1)scc2
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2cc3c([nH]2)ccs3)CC1
• InChI: InChI=1S/C17H20N4OS/c1-11-7-12(2)21(20-11)10-17(4-5-17)9-18-16(22)14-8-15-13(19-14)3-6-23-15/h3,6-8,19H,4-5,9-10H2,1-2H3,(H,18,22)
• InChIKey: FMCXAJFCYYNQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.85255
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0782545
• LogD (pH = 7.4): 2.079915
• Log P: 2.0812948
• 摩尔折射率: 102.4431 cm^3
• 极化性: 35.420456 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.59
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5