N-cyclopentyl-5-cyclopropyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 764606
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(C(=O)N(Cc2cscc2)C2CCCC2)n[nH]c(c1)C1CC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cscc1)c1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C17H21N3OS/c21-17(16-9-15(18-19-16)13-5-6-13)20(14-3-1-2-4-14)10-12-7-8-22-11-12/h7-9,11,13-14H,1-6,10H2,(H,18,19)
• InChIKey: GTCZBBZKHHDUFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-cyclopropyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-cyclopropyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-cyclopentyl-5-cyclopropyl-N-(3-thienylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.219553
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4442081
• LogD (pH = 7.4): 3.4435787
• Log P: 3.44422
• 摩尔折射率: 88.7199 cm^3
• 极化性: 33.269634 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.34
• LOG S: -3.5
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5