{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine

• ChemBase编号: 537271
• 分子式: C21H33N5O3S
• 平均质量: 435.58342
• 单一同位素质量: 435.23041094
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1n(ccn1)C)C(C)C)CC1OCCC1
• Canonical SMILES: CC(N(Cc1nccn1C)Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)C
• InChI: InChI=1S/C21H33N5O3S/c1-16(2)25(14-20-22-8-9-24(20)3)12-18-11-23-21(30(27,28)15-17-6-7-17)26(18)13-19-5-4-10-29-19/h8-9,11,16-17,19H,4-7,10,12-15H2,1-3H3
• InChIKey: GNYZHRHFQATZLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(isopropyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9238589
• LogD (pH = 7.4): 1.4733206
• Log P: 1.4919924
• 摩尔折射率: 116.8788 cm^3
• 极化性: 45.95482 Å^3
• 极化表面积: 82.25 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: 8
• 质子供体: 0
• Log P: 1.25
• LOG S: -0.61
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 9