N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 863394
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)c1c(C2CNCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C18H23ClN4O/c1-12-17(19)13(2)23(22-12)10-9-21-18(24)16-6-4-3-5-15(16)14-7-8-20-11-14/h3-6,14,20H,7-11H2,1-2H3,(H,21,24)
• InChIKey: HJKZXILMFSNYOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(pyrrolidin-3-yl)benzamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.159416
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2846577
• LogD (pH = 7.4): -0.9202697
• Log P: 1.9505693
• 摩尔折射率: 108.3145 cm^3
• 极化性: 36.759186 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 2.43
• LOG S: -3.8
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5