2-{2-[5-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}carbamoyl)thiophen-2-yl]pyrrolidin-1-yl}acetic acid

• ChemBase编号: 357369
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: s1c(C2N(CC(=O)O)CCC2)ccc1C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: OC(=O)CN1CCCC1c1ccc(s1)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H22N4O3S/c23-17(24)10-22-8-2-5-14(22)15-6-7-16(26-15)18(25)19-9-13-11-3-1-4-12(11)20-21-13/h6-7,14H,1-5,8-10H2,(H,19,25)(H,20,21)(H,23,24)
• InChIKey: QCJIVJVHVLRLCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[5-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}carbamoyl)thiophen-2-yl]pyrrolidin-1-yl}acetic acid
• IUPAC传统名: {2-[5-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}carbamoyl)thiophen-2-yl]pyrrolidin-1-yl}acetic acid
• 别名: [2-(5-{[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]carbonyl}-2-thienyl)-1-pyrrolidinyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.0152032
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.71006906
• LogD (pH = 7.4): -1.0915806
• Log P: -0.7062627
• 摩尔折射率: 99.2361 cm^3
• 极化性: 37.153744 Å^3
• 极化表面积: 98.32 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: 5
• 质子供体: 3
• Log P: -0.46
• LOG S: -4.92
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6