N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 621264
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)N(CC1(CN(CC1)C)C)C
• Canonical SMILES: CN1CCC(C1)(C)CN(C(=O)c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C18H25N5O/c1-14-15(11-20-23(14)16-7-5-6-9-19-16)17(24)22(4)13-18(2)8-10-21(3)12-18/h5-7,9,11H,8,10,12-13H2,1-4H3
• InChIKey: XTDMBLILYBAGFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,5-dimethyl-1-(pyridin-2-yl)pyrazole-4-carboxamide
• 别名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,5-dimethyl-1-pyridin-2-yl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5900445
• LogD (pH = 7.4): 0.078045726
• Log P: 1.5101497
• 摩尔折射率: 96.51 cm^3
• 极化性: 35.96967 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.03
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4