N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 383022
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C(=O)(C1(N2CCCC2)CCCC1)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)C1(CCCC1)N1CCCC1)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C18H28N4O/c1-21(13-15-12-16(20-19-15)14-6-7-14)17(23)18(8-2-3-9-18)22-10-4-5-11-22/h12,14H,2-11,13H2,1H3,(H,19,20)
• InChIKey: AJAZHBGVMJLWJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.068035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0761833
• LogD (pH = 7.4): 0.58798146
• Log P: 2.0306685
• 摩尔折射率: 91.8032 cm^3
• 极化性: 35.225437 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.49
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5