N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-[1-(propan-2-yl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 331581
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: n1(nc(cc1C)C)CCNC(=O)c1sc(C2N(C(C)C)CCC2)cc1
• Canonical SMILES: CC(N1CCCC1c1ccc(s1)C(=O)NCCn1nc(cc1C)C)C
• InChI: InChI=1S/C19H28N4OS/c1-13(2)22-10-5-6-16(22)17-7-8-18(25-17)19(24)20-9-11-23-15(4)12-14(3)21-23/h7-8,12-13,16H,5-6,9-11H2,1-4H3,(H,20,24)
• InChIKey: IMHGGNRQARSOKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-[1-(propan-2-yl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-(1-isopropylpyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-(1-isopropyl-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.931259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10345824
• LogD (pH = 7.4): 1.6364413
• Log P: 2.8337398
• 摩尔折射率: 114.362 cm^3
• 极化性: 39.129215 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.51
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6