N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 541079
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1c(nn(c1)C)c1cc2c(OCCO2)cc1)C1CC1
• Canonical SMILES: Cn1nc(c(c1)CN(C1CC1)Cc1c(C)nn(c1C)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H29N5O2/c1-15-20(16(2)27(4)24-15)14-28(19-6-7-19)13-18-12-26(3)25-23(18)17-5-8-21-22(11-17)30-10-9-29-21/h5,8,11-12,19H,6-7,9-10,13-14H2,1-4H3
• InChIKey: JGIVVMCYZUIUIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37062746
• LogD (pH = 7.4): 2.1350157
• Log P: 2.8375401
• 摩尔折射率: 139.6941 cm^3
• 极化性: 45.83832 Å^3
• 极化表面积: 57.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.75
• 极化表面积: 57.34 Å^2
• 可自由旋转的化学键: 6