{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 516277
• 分子式: C20H31N5O3S
• 平均质量: 421.55684
• 单一同位素质量: 421.21476088
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1n[nH]c2c1CCCC2)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C20H31N5O3S/c1-24(13-19-17-5-3-4-6-18(17)22-23-19)12-16-11-21-20(25(16)9-10-28-2)29(26,27)14-15-7-8-15/h11,15H,3-10,12-14H2,1-2H3,(H,22,23)
• InChIKey: TWSCXLVXAISLEX-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)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.422791
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6420889
• LogD (pH = 7.4): 1.6762232
• Log P: 1.6766762
• 摩尔折射率: 114.0006 cm^3
• 极化性: 44.037857 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.6
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 9