(butan-2-yl)[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 697490
• 分子式: C20H32N4
• 平均质量: 328.49488
• 单一同位素质量: 328.26269704
• SMILES: c1(c(n(nc1C)C(C)(C)C)C)CN(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1c(C)nn(c1C)C(C)(C)C)Cc1ccncc1)C
• InChI: InChI=1S/C20H32N4/c1-8-15(2)23(13-18-9-11-21-12-10-18)14-19-16(3)22-24(17(19)4)20(5,6)7/h9-12,15H,8,13-14H2,1-7H3
• InChIKey: UKXGTDBVQCHDTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl](pyridin-4-ylmethyl)sec-butylamine
• 别名: N-[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.69948095
• LogD (pH = 7.4): 2.4606912
• Log P: 3.5300999
• 摩尔折射率: 113.198 cm^3
• 极化性: 39.235435 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -2.19
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7