methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 730865
• 分子式: C23H29N5OS
• 平均质量: 423.57426
• 单一同位素质量: 423.20928157
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1cnccc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)Cc1cccnc1
• InChI: InChI=1S/C23H29N5OS/c1-18-7-3-4-9-20(18)17-30-23-26-25-22(28(23)15-21-10-6-12-29-21)16-27(2)14-19-8-5-11-24-13-19/h3-5,7-9,11,13,21H,6,10,12,14-17H2,1-2H3
• InChIKey: MDVOMJXWSBAHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: N-methyl-1-[5-[(2-methylbenzyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0321183
• LogD (pH = 7.4): 3.493912
• Log P: 3.5045369
• 摩尔折射率: 124.641 cm^3
• 极化性: 47.368103 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.94
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9