(2H-1,3-benzodioxol-5-ylmethyl)({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 360843
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(ncc(c1)CN(Cc1cnccc1)Cc1cc2c(OCO2)cc1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)CN(Cc1ccc2c(c1)OCO2)Cc1cccnc1)C
• InChI: InChI=1S/C21H24N4O2/c1-16(2)25-14-19(10-23-25)13-24(12-18-4-3-7-22-9-18)11-17-5-6-20-21(8-17)27-15-26-20/h3-10,14,16H,11-13,15H2,1-2H3
• InChIKey: USVUMFZVSFHDIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)[(1-isopropylpyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: (1,3-benzodioxol-5-ylmethyl)[(1-isopropyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.550961
• LogD (pH = 7.4): 2.849709
• Log P: 2.970393
• 摩尔折射率: 115.5067 cm^3
• 极化性: 40.37354 Å^3
• 极化表面积: 52.41 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: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -1.63
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7