N-[1-({[3-(1H-indol-1-yl)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]thiophene-3-carboxamide

• ChemBase编号: 582378
• 分子式: C21H21N5O2S
• 平均质量: 407.48874
• 单一同位素质量: 407.14159594
• SMILES: n1(ncc(c1)NC(=O)c1cscc1)CC(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1cscc1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H21N5O2S/c27-20(22-8-3-9-25-10-6-16-4-1-2-5-19(16)25)14-26-13-18(12-23-26)24-21(28)17-7-11-29-15-17/h1-2,4-7,10-13,15H,3,8-9,14H2,(H,22,27)(H,24,28)
• InChIKey: QSGBGSSQZBYHKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[3-(1H-indol-1-yl)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[1-({[3-(indol-1-yl)propyl]carbamoyl}methyl)pyrazol-4-yl]thiophene-3-carboxamide
• 别名: N-[1-(2-{[3-(1H-indol-1-yl)propyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.233413
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.352251
• LogD (pH = 7.4): 2.3522673
• Log P: 2.352268
• 摩尔折射率: 125.3418 cm^3
• 极化性: 43.621872 Å^3
• 极化表面积: 80.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.99
• LOG S: -5.95
• 极化表面积: 80.95 Å^2
• 可自由旋转的化学键: 8