{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 630121
• 分子式: C19H31N5O3S
• 平均质量: 409.54614
• 单一同位素质量: 409.21476088
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1n[nH]c(c1)CCC)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1n[nH]c(c1)CCC)C
• InChI: InChI=1S/C19H31N5O3S/c1-4-5-16-10-17(22-21-16)12-23(2)13-18-11-20-19(24(18)8-9-27-3)28(25,26)14-15-6-7-15/h10-11,15H,4-9,12-14H2,1-3H3,(H,21,22)
• InChIKey: LVAVCLVUGUYRPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.405365
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.598543
• LogD (pH = 7.4): 1.6266108
• Log P: 1.6269807
• 摩尔折射率: 110.7616 cm^3
• 极化性: 42.998425 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.67
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 9