1-(propan-2-yl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 455074
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1c(C(=O)NC2(CN3CCCC3)CCCCC2)ccn1C(C)C
• Canonical SMILES: O=C(c1ccn(n1)C(C)C)NC1(CCCCC1)CN1CCCC1
• InChI: InChI=1S/C18H30N4O/c1-15(2)22-13-8-16(20-22)17(23)19-18(9-4-3-5-10-18)14-21-11-6-7-12-21/h8,13,15H,3-7,9-12,14H2,1-2H3,(H,19,23)
• InChIKey: SBWPAECAXJQZNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-isopropyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]pyrazole-3-carboxamide
• 别名: 1-isopropyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.370295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47231844
• LogD (pH = 7.4): 1.0639191
• Log P: 2.7821367
• 摩尔折射率: 104.1958 cm^3
• 极化性: 35.748035 Å^3
• 极化表面积: 50.16 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: 2.04
• LOG S: -3.27
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5