5-cyclopropyl-N-(1-ethylpiperidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 771818
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(C(=O)N(CCc2ncccc2)C2CCN(CC2)CC)n[nH]c(c1)C1CC1
• Canonical SMILES: CCN1CCC(CC1)N(C(=O)c1n[nH]c(c1)C1CC1)CCc1ccccn1
• InChI: InChI=1S/C21H29N5O/c1-2-25-12-9-18(10-13-25)26(14-8-17-5-3-4-11-22-17)21(27)20-15-19(23-24-20)16-6-7-16/h3-5,11,15-16,18H,2,6-10,12-14H2,1H3,(H,23,24)
• InChIKey: KXICJMWNZMTOGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(1-ethylpiperidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(1-ethylpiperidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-cyclopropyl-N-(1-ethylpiperidin-4-yl)-N-(2-pyridin-2-ylethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.252617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2202184
• LogD (pH = 7.4): 0.54873204
• Log P: 1.6185855
• 摩尔折射率: 107.4209 cm^3
• 极化性: 40.760944 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.61
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7